First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Huang, Gui-Yang; Pastore, Giovanni; Wirth, Brian D.

doi:10.1063/5.0021951

Title: First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Authors:

^[1];

^[2]

Department of Nuclear Engineering, University of Tennessee, Knoxville, Tennessee 37916, USA
Department of Nuclear Engineering, University of Tennessee, Knoxville, Tennessee 37916, USA, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

Publication Date:: 2020-10-14

Sponsoring Org.:: USDOE

OSTI Identifier:: 1671356

Grant/Contract Number:: 4500079799

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Name: Journal of Applied Physics Journal Volume: 128 Journal Issue: 14; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Huang, Gui-Yang, Pastore, Giovanni, and Wirth, Brian D. First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide.  United States: N. p., 2020. 
Web.  doi:10.1063/5.0021951.

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                    Huang, Gui-Yang, Pastore, Giovanni, & Wirth, Brian D. First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide.  United States.  https://doi.org/10.1063/5.0021951

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                    Huang, Gui-Yang, Pastore, Giovanni, and Wirth, Brian D. Wed .  
"First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide".  United States.  https://doi.org/10.1063/5.0021951.

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@article{osti_1671356,

  title        = {First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide},

  author       = {Huang, Gui-Yang and Pastore, Giovanni and Wirth, Brian D.},

  abstractNote = {},

  doi          = {10.1063/5.0021951},

  journal      = {Journal of Applied Physics},

  number       = 14,

  volume       = 128,

  place        = {United States},

  year         = {2020},

  month        = {10}

}

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Works referenced in this record:

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Auskern, Allan; Osawa, Yasutaka
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Neutron damage and fission product gas release in the initial burst region of uranium monocarbides
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Diffusion processes in nuclear fuels
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Properties of vacancies in uranium carbide
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Title: First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Citation Formats

Xenon diffusion in uranium carbide powder journal, August 1962

Neutron damage and fission product gas release in the initial burst region of uranium monocarbides journal, May 1975

Generalized Gradient Approximation Made Simple journal, October 1996

Fuels for sodium-cooled fast reactors: US perspective journal, September 2007

Quenched-in vacancies in single crystalline uranium monocarbide (UC) journal, May 1989

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides journal, June 2013

The effect of irradiation and post irradiation annealing on the electrical resistivity of uranium monocarbide journal, August 1961

Radiation re-solution of fission gas in uranium dioxide and carbide journal, October 1986

Projector augmented-wave method journal, December 1994

Thermodynamic properties of nuclear material uranium carbide using density functional theory journal, November 2015

Computational studies of conductivity in wide-band-gap semiconductors and oxides journal, January 2008

Ground-state electronic structure of actinide monocarbides and mononitrides journal, July 2009

Vacancy Potential and Void Growth on Grain Boundaries journal, January 1975

First-principles study of defect behavior in irradiated uranium monocarbide journal, March 2011

Diffusion processes in nuclear fuels journal, July 1986

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Investigation of the diffusion of atomic fission products in UC by density functional calculations journal, March 2013

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

The growth of grain-boundary voids under stress journal, June 1959

Diffusion of Fission-Produced Xenon in Uranium Monocarbide journal, July 1975

Properties of vacancies in uranium carbide journal, August 1969

The development of grain-face porosity in irradiated oxide fuel journal, February 2004

First-principles study of the stability of fission products in uranium monocarbide journal, July 2012

Uranium-Plutonium Carbide Fuel for Fast Breeder Reactors journal, October 1983

Electronic structures and mechanical properties of uranium monocarbide from first-principles and calculations journal, September 2009

C-U (carbon-uranium) journal, December 2005

Ab initiomolecular dynamics for liquid metals journal, January 1993

Application of “channeling” techniques to fission gas release studies journal, April 1969

Physics-based modelling of fission gas swelling and release in UO2 applied to integral fuel rod analysis journal, March 2013

A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation journal, August 1969

Gas release mechanisms in UO 2 —a critical review journal, January 1980

Calculation of elastic constants in UC, US, and UTe journal, July 1995

Irradiation of Uranium Carbides in JMTR journal, December 1981

Recovery of Electrical Resistivity in Neutron Irradiated Uranium Monocarbides journal, October 1972

Effect of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of uranium monocarbide journal, August 2016

Fuels for Advanced Nuclear Energy Systems journal, January 2009

A new fission-gas release model journal, August 1983

Point defects and transport properties in carbides journal, March 1984

High-pressure structural studies of UC by v-ray diffraction and synchrotron radiation journal, July 1986

On the formation and behaviour of point defect clusters in neutron irradiated uranium carbide journal, March 1966

First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities journal, January 2010

Multiscale modeling of fission gas behavior in U3Si2 under LWR conditions journal, August 2019

First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W journal, October 2016

Xenon diffusion in uranium carbide powder
journal, August 1962

Neutron damage and fission product gas release in the initial burst region of uranium monocarbides
journal, May 1975

Generalized Gradient Approximation Made Simple
journal, October 1996

Fuels for sodium-cooled fast reactors: US perspective
journal, September 2007

Quenched-in vacancies in single crystalline uranium monocarbide (UC)
journal, May 1989

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides
journal, June 2013

The effect of irradiation and post irradiation annealing on the electrical resistivity of uranium monocarbide
journal, August 1961

Radiation re-solution of fission gas in uranium dioxide and carbide
journal, October 1986

Projector augmented-wave method
journal, December 1994

Thermodynamic properties of nuclear material uranium carbide using density functional theory
journal, November 2015

Computational studies of conductivity in wide-band-gap semiconductors and oxides
journal, January 2008

Ground-state electronic structure of actinide monocarbides and mononitrides
journal, July 2009

Vacancy Potential and Void Growth on Grain Boundaries
journal, January 1975

First-principles study of defect behavior in irradiated uranium monocarbide
journal, March 2011

Diffusion processes in nuclear fuels
journal, July 1986

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Investigation of the diffusion of atomic fission products in UC by density functional calculations
journal, March 2013

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

The growth of grain-boundary voids under stress
journal, June 1959

Diffusion of Fission-Produced Xenon in Uranium Monocarbide
journal, July 1975

Properties of vacancies in uranium carbide
journal, August 1969

The development of grain-face porosity in irradiated oxide fuel
journal, February 2004

First-principles study of the stability of fission products in uranium monocarbide
journal, July 2012

Uranium-Plutonium Carbide Fuel for Fast Breeder Reactors
journal, October 1983

Electronic structures and mechanical properties of uranium monocarbide from first-principles and calculations
journal, September 2009

C-U (carbon-uranium)
journal, December 2005

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Application of “channeling” techniques to fission gas release studies
journal, April 1969

Physics-based modelling of fission gas swelling and release in UO2 applied to integral fuel rod analysis
journal, March 2013

A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation
journal, August 1969

Gas release mechanisms in UO ₂ —a critical review
journal, January 1980

Calculation of elastic constants in UC, US, and UTe
journal, July 1995

Irradiation of Uranium Carbides in JMTR
journal, December 1981

Recovery of Electrical Resistivity in Neutron Irradiated Uranium Monocarbides
journal, October 1972

Effect of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of uranium monocarbide
journal, August 2016

Fuels for Advanced Nuclear Energy Systems
journal, January 2009

A new fission-gas release model
journal, August 1983

Point defects and transport properties in carbides
journal, March 1984

High-pressure structural studies of UC by v-ray diffraction and synchrotron radiation
journal, July 1986

On the formation and behaviour of point defect clusters in neutron irradiated uranium carbide
journal, March 1966

First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities
journal, January 2010

Multiscale modeling of fission gas behavior in U3Si2 under LWR conditions
journal, August 2019

First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W
journal, October 2016